CID 22833597

Tiglylcarnitine

Structural Information

Molecular Formula
C12H22NO4
SMILES
C/C=C(\C)/C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/p+1/b9-6+
InChIKey
WURBQCVBQNMUQT-RMKNXTFCSA-O
Compound name
[3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

336
Patents

244.15488 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.16216 154.4
[M+Na]+ 267.14410 158.8
[M-H]- 243.14760 154.5
[M+NH4]+ 262.18870 171.5
[M+K]+ 283.11804 153.7
[M+H-H2O]+ 227.15214 152.3
[M+HCOO]- 289.15308 173.0
[M+CH3COO]- 303.16873 190.0
[M+Na-2H]- 265.12955 157.4
[M]+ 244.15433 155.7
[M]- 244.15543 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.